About N-(2-chlorophenyl)-N-[3-[5-methyl-3-(2-methylsulfanyloxyethyl)imidazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]formamide
N-(2-chlorophenyl)-N-[3-[5-methyl-3-(2-methylsulfanyloxyethyl)imidazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]formamide (PubChem CID 167150733) has the molecular formula C20H18ClF3N4O2S
and a molecular weight of 470.90 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N-[3-[5-methyl-3-(2-methylsulfanyloxyethyl)imidazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]formamide.
Molecular Properties
| Compound Name | N-(2-chlorophenyl)-N-[3-[5-methyl-3-(2-methylsulfanyloxyethyl)imidazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]formamide |
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| PubChem CID | 167150733 |
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| Molecular Formula | C20H18ClF3N4O2S |
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| Molecular Weight | 470.90 g/mol |
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| Exact Mass | 470.08 |
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| IUPAC Name | N-(2-chlorophenyl)-N-[3-[5-methyl-3-(2-methylsulfanyloxyethyl)imidazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]formamide |
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| SMILES | CSOCCn1cnc(C)c1-c1ccc(C(F)(F)F)nc1N(C=O)c1ccccc1Cl |
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| InChI | InChI=1S/C20H18ClF3N4O2S/c1-13-18(27(11-25-13)9-10-30-31-2)14-7-8-17(20(22,23)24)26-19(14)28(12-29)16-6-4-3-5-15(16)21/h3-8,11-12H,9-10H2,1-2H3 |
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| InChIKey | VFRCFIHLNFAYQF-UHFFFAOYSA-N |
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| XLogP | 5.51 |
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| TPSA | 60.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 470.90 |
| LogP ≤ 5 | 5.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(2-chlorophenyl)-N-[3-[5-methyl-3-(2-methylsulfanyloxyethyl)imidazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]formamide?
The IUPAC name of N-(2-chlorophenyl)-N-[3-[5-methyl-3-(2-methylsulfanyloxyethyl)imidazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]formamide (CID 167150733) is N-(2-chlorophenyl)-N-[3-[5-methyl-3-(2-methylsulfanyloxyethyl)imidazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]formamide.
What is the SMILES notation for N-(2-chlorophenyl)-N-[3-[5-methyl-3-(2-methylsulfanyloxyethyl)imidazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]formamide?
The canonical SMILES for N-(2-chlorophenyl)-N-[3-[5-methyl-3-(2-methylsulfanyloxyethyl)imidazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]formamide is CSOCCn1cnc(C)c1-c1ccc(C(F)(F)F)nc1N(C=O)c1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-N-[3-[5-methyl-3-(2-methylsulfanyloxyethyl)imidazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]formamide?
The InChIKey is VFRCFIHLNFAYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2S/c1-13-18(27(11-25-13)9-10-30-31-2)14-7-8-17(20(22,23)24)26-19(14)28(12-29)16-6-4-3-5-15(16)21/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of N-(2-chlorophenyl)-N-[3-[5-methyl-3-(2-methylsulfanyloxyethyl)imidazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]formamide?
N-(2-chlorophenyl)-N-[3-[5-methyl-3-(2-methylsulfanyloxyethyl)imidazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]formamide has a molecular weight of 470.90 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-N-[3-[5-methyl-3-(2-methylsulfanyloxyethyl)imidazol-4-yl]-6-(trifluoromethyl)-2-pyridinyl]formamide is sourced from PubChem (CID 167150733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).